methyl 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

C33H22F3NO3S — CID 16732106

About methyl 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate

methyl 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (PubChem CID 16732106) has the molecular formula C33H22F3NO3S and a molecular weight of 569.60 g/mol. Its IUPAC name is methyl 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
• PubChem CID: 16732106
• Molecular Formula: C33H22F3NO3S
• Molecular Weight: 569.60 g/mol
• Exact Mass: 569.13
• IUPAC Name: methyl 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
• SMILES: COC(=O)c1c(-c2ccccc2)sc2c(-c3ccc(C(F)(F)F)cc3)c(Cc3cccc4ccccc34)cc(=O)n12
• InChI: InChI=1S/C33H22F3NO3S/c1-40-32(39)29-30(22-9-3-2-4-10-22)41-31-28(21-14-16-25(17-15-21)33(34,35)36)24(19-27(38)37(29)31)18-23-12-7-11-20-8-5-6-13-26(20)23/h2-17,19H,18H2,1H3
• InChIKey: MDOZTILVVSRSMJ-UHFFFAOYSA-N
• XLogP: 8.24
• TPSA: 47.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.60
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?

The IUPAC name of methyl 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate (CID 16732106) is methyl 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate.

What is the SMILES notation for methyl 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?

The canonical SMILES for methyl 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is COC(=O)c1c(-c2ccccc2)sc2c(-c3ccc(C(F)(F)F)cc3)c(Cc3cccc4ccccc34)cc(=O)n12.

What is the InChIKey of methyl 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?

The InChIKey is MDOZTILVVSRSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22F3NO3S/c1-40-32(39)29-30(22-9-3-2-4-10-22)41-31-28(21-14-16-25(17-15-21)33(34,35)36)24(19-27(38)37(29)31)18-23-12-7-11-20-8-5-6-13-26(20)23/h2-17,19H,18H2,1H3.

What are the key properties of methyl 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate?

methyl 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate has a molecular weight of 569.60 g/mol, XLogP of 8.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 7-(naphthalen-1-ylmethyl)-5-oxo-2-phenyl-8-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 16732106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).